2-[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chlorocyclohexyl]ethyl 2-methylprop-2-enoate

C55H62ClN3O2 — CID 134604036

About 2-[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chlorocyclohexyl]ethyl 2-methylprop-2-enoate

2-[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chlorocyclohexyl]ethyl 2-methylprop-2-enoate (PubChem CID 134604036) has the molecular formula C55H62ClN3O2 and a molecular weight of 832.57 g/mol. Its IUPAC name is 2-[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chlorocyclohexyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chlorocyclohexyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 134604036
• Molecular Formula: C55H62ClN3O2
• Molecular Weight: 832.57 g/mol
• Exact Mass: 831.45
• IUPAC Name: 2-[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chlorocyclohexyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCC1CCCC(Nc2ccc(C(c3ccc(N(C)c4c(C)cc(C)cc4C)cc3)c3ccc(N(C)c4c(C)cc(C)cc4C)cc3)c3ccccc23)C1Cl
• InChI: InChI=1S/C55H62ClN3O2/c1-34(2)55(60)61-29-28-43-14-13-17-50(52(43)56)57-49-27-26-48(46-15-11-12-16-47(46)49)51(41-18-22-44(23-19-41)58(9)53-37(5)30-35(3)31-38(53)6)42-20-24-45(25-21-42)59(10)54-39(7)32-36(4)33-40(54)8/h11-12,15-16,18-27,30-33,43,50-52,57H,1,13-14,17,28-29H2,2-10H3
• InChIKey: SJKBNSANAUWTSY-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.57
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chlorocyclohexyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chlorocyclohexyl]ethyl 2-methylprop-2-enoate (CID 134604036) is 2-[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chlorocyclohexyl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chlorocyclohexyl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chlorocyclohexyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC1CCCC(Nc2ccc(C(c3ccc(N(C)c4c(C)cc(C)cc4C)cc3)c3ccc(N(C)c4c(C)cc(C)cc4C)cc3)c3ccccc23)C1Cl.

What is the InChIKey of 2-[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chlorocyclohexyl]ethyl 2-methylprop-2-enoate?

The InChIKey is SJKBNSANAUWTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62ClN3O2/c1-34(2)55(60)61-29-28-43-14-13-17-50(52(43)56)57-49-27-26-48(46-15-11-12-16-47(46)49)51(41-18-22-44(23-19-41)58(9)53-37(5)30-35(3)31-38(53)6)42-20-24-45(25-21-42)59(10)54-39(7)32-36(4)33-40(54)8/h11-12,15-16,18-27,30-33,43,50-52,57H,1,13-14,17,28-29H2,2-10H3.

What are the key properties of 2-[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chlorocyclohexyl]ethyl 2-methylprop-2-enoate?

2-[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chlorocyclohexyl]ethyl 2-methylprop-2-enoate has a molecular weight of 832.57 g/mol, XLogP of 14.10, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chlorocyclohexyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134604036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).